6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 400663
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)N)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C20H21N3O3/c1-11-4-5-14-12(2)18(26-17(14)8-11)20(25)23-7-6-13-9-15(19(21)24)22(3)16(13)10-23/h4-5,8-9H,6-7,10H2,1-3H3,(H2,21,24)
• InChIKey: XHRGFNNLDSJOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1357696
• LogD (pH = 7.4): 2.1357698
• Log P: 2.1357698
• 摩尔折射率: 100.1419 cm^3
• 极化性: 37.763226 Å^3
• 极化表面积: 81.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 81.47 Å^2
• 可自由旋转的化学键: 2